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BSE-PES/Data/diatomics/HCl/TZ-FC/hcl_hcl-34.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 16 08:45:36 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
17 : 0.00000000 0.00000000 0.09524518 Isotope 1
1 : 0.00000000 0.00000000 -3.30475482 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 81 54
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.3047548248
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0952451752
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.171068 0.000000 1.000000 0.000000
IC 3.171068 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 159371.86 MHz ( 5.316073 cm-1)
@ Nuclear repulsion energy : 5.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 26 12 12 4
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H pz 6
5 H pz 9
6 H dxx 10
7 H dyy 13
8 H dzz 15
9 Cl s 16
10 Cl s 17
11 Cl s 18
12 Cl s 19
13 Cl s 20
14 Cl pz 23
15 Cl pz 26
16 Cl pz 29
17 Cl pz 32
18 Cl dxx 33
19 Cl dyy 36
20 Cl dzz 38
21 Cl dxx 39
22 Cl dyy 42
23 Cl dzz 44
24 Cl fxxz 47
25 Cl fyyz 52
26 Cl fzzz 54
Symmetry B1 ( 2)
27 H px 4
28 H px 7
29 H dxz 12
30 Cl px 21
31 Cl px 24
32 Cl px 27
33 Cl px 30
34 Cl dxz 35
35 Cl dxz 41
36 Cl fxxx 45
37 Cl fxyy 48
38 Cl fxzz 50
Symmetry B2 ( 3)
39 H py 5
40 H py 8
41 H dyz 14
42 Cl py 22
43 Cl py 25
44 Cl py 28
45 Cl py 31
46 Cl dyz 37
47 Cl dyz 43
48 Cl fxxy 46
49 Cl fyyy 51
50 Cl fyzz 53
Symmetry A2 ( 4)
51 H dxy 11
52 Cl dxy 34
53 Cl dxy 40
54 Cl fxyz 49
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.68558685 -4.28433414 -14.29100042
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 254775 ( 23.1% )
HERMIT - Megabytes written: 2.920
Time used in TWOINT is 0.25 seconds
Total CPU time used in HERMIT: 0.29 seconds
Total wall time used in HERMIT: 0.11 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.884254 -10.683553 -8.072298 -2.401727 -0.655910
-0.340408 -0.222224 -0.194063 -0.021712
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 16 08:45:37 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 54 | 26 12 12 4
@ Number of basis functions 54 | 26 12 12 4
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -459.960920881 1.21D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004074
@ MULPOP H 0.07; Cl -0.07;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.020756765 2.47D-01 -5.98D-02 5 2 2 0
Virial theorem: -V/T = 1.999975
@ MULPOP H 0.19; Cl -0.19;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.024654639 7.32D-02 -3.90D-03 5 2 2 0
Virial theorem: -V/T = 2.001229
@ MULPOP H 0.19; Cl -0.19;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.025104167 1.67D-02 -4.50D-04 5 2 2 0
Virial theorem: -V/T = 2.000854
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 5 -460.025161506 4.71D-03 -5.73D-05 5 2 2 0
Virial theorem: -V/T = 2.000878
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 6 -460.025166220 1.32D-03 -4.71D-06 5 2 2 0
Virial theorem: -V/T = 2.000885
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 7 -460.025166485 1.20D-04 -2.64D-07 5 2 2 0
Virial theorem: -V/T = 2.000887
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 8 -460.025166487 2.82D-05 -2.13D-09 5 2 2 0
Virial theorem: -V/T = 2.000887
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 9 -460.025166487 4.75D-06 -9.98D-11 5 2 2 0
Virial theorem: -V/T = 2.000887
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 10 -460.025166487 8.14D-07 -2.44D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.025166487043 8.14D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86326378 -10.58057066 -8.04701869 -1.06080413 -0.51995420
0.00394378 0.30891797 0.36740547 0.48767616 0.66847168
0.74135727 1.25589185 1.45861513 1.77372966 1.89461525
2.24198140 2.24911507 2.39451476 2.70117982 3.38598747
4.01488012 4.32137802 4.67164410 4.69367177 5.46733042
2 B1 -8.04522155 -0.46517200 0.43542270 0.57758744 0.90454036
1.73495497 2.25674772 2.37453231 2.41785811 3.60945807
3.90024753 4.36546608
3 B2 -8.04522155 -0.46517200 0.43542270 0.57758744 0.90454036
1.73495497 2.25674772 2.37453231 2.41785811 3.60945807
3.90024753 4.36546608
4 A2 0.66847168 2.24198140 2.39451476 3.38598747
E(LUMO) : 0.00394378 au (symmetry 1)
- E(HOMO) : -0.46517200 au (symmetry 2)
------------------------------------------
gap : 0.46911578 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.115 0.028
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.025166487043
@ Nuclear repulsion: 5.000000000000
@ Electronic energy: -465.025166487043
@ Final gradient norm: 0.000000814159
Date and time (Linux) : Thu Jan 16 08:45:37 2020
Host name : nazare094.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 16Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0001 -0.0002 0.1250 0.5349 0.6765 -0.0973
2 H :s -0.0000 -0.0003 0.0002 -0.0131 0.0059 -0.1694 1.8151
3 H :s -0.0000 -0.0004 -0.0001 -0.0324 -0.0426 0.6891 -1.6508
5 H :pz -0.0000 -0.0003 0.0000 0.0122 0.0349 -0.0162 -0.0054
6 H :dxx 0.0000 0.0000 -0.0000 -0.0003 -0.0019 0.0082 -0.0749
7 H :dyy 0.0000 0.0000 -0.0000 -0.0003 -0.0019 0.0082 -0.0749
8 H :dzz -0.0000 -0.0001 -0.0001 0.0016 0.0008 0.0072 -0.0784
9 Cl :s 1.0000 0.0006 0.0002 -0.0016 0.0009 0.0061 -0.0072
10 Cl :s -0.0001 -0.9949 0.0041 -0.0138 0.0017 0.0351 -0.0680
11 Cl :s -0.0004 0.0117 -0.0016 0.9458 -0.1541 -0.1268 -0.1068
12 Cl :s 0.0000 -0.0044 -0.0011 0.0053 0.0005 0.0446 0.2187
13 Cl :s 0.0002 0.0022 0.0007 0.0123 -0.0757 -0.5402 -0.3739
14 Cl :pz -0.0000 0.0041 1.0063 -0.0033 -0.0027 -0.1053 -0.0012
15 Cl :pz 0.0001 0.0018 0.0242 -0.0221 -0.7414 0.2273 0.1725
16 Cl :pz -0.0000 -0.0001 -0.0083 0.0085 0.0155 0.1526 0.0018
17 Cl :pz -0.0000 -0.0011 -0.0112 0.0063 0.0291 0.5248 -0.1387
18 Cl :dxx 0.0001 -0.0011 0.0004 0.0018 -0.0059 -0.0020 0.0269
19 Cl :dyy 0.0001 -0.0011 0.0004 0.0018 -0.0059 -0.0020 0.0269
20 Cl :dzz 0.0001 -0.0017 0.0001 0.0036 0.0123 0.0180 0.0655
21 Cl :dxx 0.0000 -0.0022 0.0000 0.0016 -0.0035 0.0363 0.0981
22 Cl :dyy 0.0000 -0.0022 0.0000 0.0016 -0.0035 0.0363 0.0981
23 Cl :dzz 0.0000 -0.0016 0.0002 0.0044 0.0296 0.0642 0.2371
24 Cl :fxxz -0.0000 -0.0002 -0.0020 0.0015 0.0039 0.0178 -0.0000
25 Cl :fyyz -0.0000 -0.0002 -0.0020 0.0015 0.0039 0.0178 -0.0000
26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0001 -0.0022 0.0166 0.0014
Orbital 8 9 10 11 12 13 14
1 H :s 0.0942 -0.1837 0.0000 -0.1229 1.2301 0.7920 -4.9620
2 H :s -0.4089 -0.0468 -0.0000 0.9307 -0.8181 -0.6360 5.3270
3 H :s 0.6638 1.3209 -0.0000 -0.3259 0.7333 -0.3644 1.2818
4 H :pz -0.0014 -0.0201 0.0000 0.0241 -0.0969 -0.0276 0.0092
5 H :pz -0.0705 0.1662 -0.0000 -0.4924 1.4116 0.2486 0.0899
6 H :dxx 0.0175 0.0074 -0.0039 -0.0387 0.0706 0.0417 -0.3071
7 H :dyy 0.0175 0.0074 0.0039 -0.0387 0.0706 0.0417 -0.3071
8 H :dzz 0.0127 -0.0078 0.0000 -0.0350 0.0492 0.0569 -0.3784
9 Cl :s 0.0196 0.0363 0.0000 -0.0005 0.0190 0.2250 -0.0001
10 Cl :s 0.0448 0.2064 0.0000 -0.0137 0.0574 1.8833 -0.0086
11 Cl :s 0.3694 0.5233 0.0000 0.0324 -0.1336 5.0698 -0.0632
12 Cl :s 1.3611 0.7602 -0.0000 0.2111 0.7764 -2.4945 0.1025
13 Cl :s -5.9316 -4.1583 -0.0000 -0.7144 -3.8952 4.0761 -0.3804
14 Cl :pz 0.4200 -1.2385 0.0000 -0.6183 -0.2467 -0.4458 -2.5618
15 Cl :pz 1.6843 -4.8225 0.0000 -2.3365 -0.5495 -1.3309 -8.0471
16 Cl :pz -0.5871 1.7300 -0.0000 0.8756 0.3802 0.6993 3.9592
17 Cl :pz -1.0192 3.7605 -0.0000 1.4132 1.2962 0.5543 3.8071
18 Cl :dxx 0.2186 0.0912 -0.0824 0.0853 0.1583 -0.4733 0.0245
19 Cl :dyy 0.2186 0.0912 0.0824 0.0853 0.1583 -0.4733 0.0245
20 Cl :dzz 0.2146 0.1439 -0.0000 -0.0745 0.0468 -0.4580 -0.0067
21 Cl :dxx 1.0016 0.5687 -0.4462 0.3381 0.8440 -1.7446 0.1110
22 Cl :dyy 1.0016 0.5687 0.4462 0.3381 0.8440 -1.7446 0.1110
23 Cl :dzz 1.0084 0.6600 -0.0000 -0.2168 0.1260 -1.8313 -0.0503
24 Cl :fxxz -0.0644 0.1838 0.0020 0.1060 0.0562 0.0970 0.4386
25 Cl :fyyz -0.0644 0.1838 -0.0020 0.1060 0.0562 0.0970 0.4386
26 Cl :fzzz -0.0672 0.1870 -0.0000 0.0900 0.0295 0.0802 0.5045
Orbital 15
1 H :s -4.5498
2 H :s 5.3578
3 H :s 0.8549
4 H :pz -0.0579
5 H :pz 0.8406
6 H :dxx -0.2986
7 H :dyy -0.2986
8 H :dzz -0.3059
9 Cl :s 0.0430
10 Cl :s 0.3524
11 Cl :s 0.9302
12 Cl :s -0.5263
13 Cl :s 0.9580
14 Cl :pz 3.4114
15 Cl :pz 11.0154
16 Cl :pz -5.2337
17 Cl :pz -4.5791
18 Cl :dxx -0.0468
19 Cl :dyy -0.0468
20 Cl :dzz -0.1417
21 Cl :dxx -0.3230
22 Cl :dyy -0.3230
23 Cl :dzz -0.7304
24 Cl :fxxz -0.5646
25 Cl :fyyz -0.5646
26 Cl :fzzz -0.6255
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0010 0.0075 0.0462 -0.0785 0.0168 0.0005
2 H :px 0.0000 -0.0158 -0.0983 -0.5330 0.9684 -0.0166 0.1485
3 H :dxz 0.0000 -0.0025 0.0029 -0.0074 -0.0191 0.0274 -0.0291
4 Cl :px 1.0057 0.0104 1.2684 -0.2385 0.1953 3.8537 0.0801
5 Cl :px 0.0170 -0.9416 4.9952 -0.8684 0.6875 12.1649 0.2604
6 Cl :px -0.0085 -0.0163 -1.7769 0.3356 -0.2720 -5.9513 -0.1206
7 Cl :px -0.0082 -0.0445 -3.3276 0.6713 -0.6247 -5.3773 -0.1552
8 Cl :dxz -0.0004 0.0012 0.0074 0.1261 0.1401 0.0179 -1.2062
9 Cl :dxz 0.0002 0.0068 0.0520 0.6657 0.6116 -0.0069 0.8892
10 Cl :fxxx -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491
11 Cl :fxyy -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491
12 Cl :fxzz -0.0012 -0.0052 -0.1981 0.0271 -0.0052 -0.7008 0.1268
Orbital 8 9 10 11 12
1 H :px 0.0056 0.0000 0.4676 -1.1946 0.0903
2 H :px 0.1933 -0.0000 -0.1385 0.8003 -0.0420
3 H :dxz -0.2481 -0.0000 0.9120 0.4037 0.0735
4 Cl :px 0.2035 -0.0000 -0.1964 -0.1547 -3.0115
5 Cl :px 0.6854 -0.0000 -0.4860 -0.6122 -12.4394
6 Cl :px -0.3047 -0.0000 0.3539 0.2137 3.8079
7 Cl :px -0.3509 0.0000 0.2132 0.1079 5.0340
8 Cl :dxz -0.2458 -0.0000 -0.1720 -0.1363 -0.0107
9 Cl :dxz 0.1866 0.0000 0.2581 0.2705 0.0142
10 Cl :fxxx 0.1081 -0.2041 0.0543 0.0844 1.0733
11 Cl :fxyy 0.1081 0.6124 0.0543 0.0844 1.0733
12 Cl :fxzz -0.6232 -0.0000 -0.1869 -0.0781 1.0585
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0010 0.0075 0.0462 -0.0785 0.0168 0.0005
2 H :py 0.0000 -0.0158 -0.0983 -0.5330 0.9684 -0.0166 0.1485
3 H :dyz 0.0000 -0.0025 0.0029 -0.0074 -0.0191 0.0274 -0.0291
4 Cl :py 1.0057 0.0104 1.2684 -0.2385 0.1953 3.8537 0.0801
5 Cl :py 0.0170 -0.9416 4.9952 -0.8684 0.6875 12.1649 0.2604
6 Cl :py -0.0085 -0.0163 -1.7769 0.3356 -0.2720 -5.9513 -0.1206
7 Cl :py -0.0082 -0.0445 -3.3276 0.6713 -0.6247 -5.3773 -0.1552
8 Cl :dyz -0.0004 0.0012 0.0074 0.1261 0.1401 0.0179 -1.2062
9 Cl :dyz 0.0002 0.0068 0.0520 0.6657 0.6116 -0.0069 0.8892
10 Cl :fxxy -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491
11 Cl :fyyy -0.0013 -0.0007 -0.1990 0.0377 -0.0322 -0.7084 -0.0491
12 Cl :fyzz -0.0012 -0.0052 -0.1981 0.0271 -0.0052 -0.7008 0.1268
Orbital 8 9 10 11 12
1 H :py 0.0056 0.0000 0.4676 -1.1946 0.0903
2 H :py 0.1933 -0.0000 -0.1385 0.8003 -0.0420
3 H :dyz -0.2481 -0.0000 0.9120 0.4037 0.0735
4 Cl :py 0.2035 0.0000 -0.1964 -0.1547 -3.0115
5 Cl :py 0.6854 -0.0000 -0.4860 -0.6122 -12.4394
6 Cl :py -0.3047 -0.0000 0.3539 0.2137 3.8079
7 Cl :py -0.3509 -0.0000 0.2132 0.1079 5.0340
8 Cl :dyz -0.2458 -0.0000 -0.1720 -0.1363 -0.0107
9 Cl :dyz 0.1866 0.0000 0.2581 0.2705 0.0142
10 Cl :fxxy 0.1081 0.6124 0.0543 0.0844 1.0733
11 Cl :fyyy 0.1081 -0.2041 0.0543 0.0844 1.0733
12 Cl :fyzz -0.6232 -0.0000 -0.1869 -0.0781 1.0585
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4
1 H :dxy 0.0078 0.0367 -0.0748 0.9974
2 Cl :dxy 0.1649 -1.2343 -0.0111 0.0672
3 Cl :dxy 0.8925 0.8679 0.0145 -0.0817
4 Cl :fxyz -0.0039 -0.0045 0.9954 0.0989
Total CPU time used in SIRIUS : 0.15 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Thu Jan 16 08:45:37 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8633
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5806
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0470
Freezing HF-orbital 27 of symmetry 2 and with orbital energy -8.0452
Freezing HF-orbital 39 of symmetry 3 and with orbital energy -8.0452
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster MP2 energy : -460.2366913057960005
Iter. 1: Coupled cluster CC2 energy : -460.2366578810552369
Iter. 2: Coupled cluster CC2 energy : -460.2378744343203607
Iter. 3: Coupled cluster CC2 energy : -460.2380725148399847
Iter. 4: Coupled cluster CC2 energy : -460.2380699527050183
Iter. 5: Coupled cluster CC2 energy : -460.2380694669035961
Iter. 6: Coupled cluster CC2 energy : -460.2380703044621555
Iter. 7: Coupled cluster CC2 energy : -460.2380703785557330
Iter. 8: Coupled cluster CC2 energy : -460.2380703452932948
Iter. 9: Coupled cluster CC2 energy : -460.2380703456270226
CC2 energy converged to within 0.10D-07 is -460.238070345627
Final 2-norm of the CC vector function: 4.41279510D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0251664870
Total MP2 energy: -460.2366913058
Total CC2 energy: -460.2380703456
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3294156889 8.9638568765
2 0.5844931788 15.9048684571
3 0.6320285483 17.1983716595
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.908654656689464
@@ 1 2 -459.653577166800858
@@ 1 3 -459.606041797326100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9306 %
Double Excitation Contribution : 3.0694 %
||T1||/||T2|| : 5.6196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.962496 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.072523 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.052843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.196907
Printed all double excitations greater than 0.035039
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1553 %
Double Excitation Contribution : 3.8447 %
||T1||/||T2|| : 5.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.886299 |
| 1 1 | 3 2 | 24 | | 0.293272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.095197 |
| 1 1 1 1 | 3 1 2 2 | 24 22 | 298 | 0.051795 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.046971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7597 %
Double Excitation Contribution : 5.2403 %
||T1||/||T2|| : 4.2524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.363152 |
| 1 1 | 2 2 | 23 | | -0.287155 |
| 1 1 | 3 2 | 24 | | 0.686868 |
| 2 2 | 1 1 | 43 | | -0.318292 |
| 3 3 | 1 1 | 53 | | -0.318292 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.067269 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | 0.087558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.194689
Printed all double excitations greater than 0.045783
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1496180852 4.0713152007
2 0.5385060173 14.6534941365
3 0.5453636235 14.8400990932
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.088452260441215
@@ 1 2 -459.699564328315034
@@ 1 3 -459.692706722127355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5566 %
Double Excitation Contribution (+/-): 0.1145 % / 0.3289 %
||T1||/||T2|| : 14.9844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.965911 |
| 1 1 | 2 2 | 23 | | 0.201042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.014908 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.013478 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.013441 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | 0.014454 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.014412 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.014412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.199556
Printed all double excitations greater than 0.013318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3075 %
Double Excitation Contribution (+/-): 0.1750 % / 0.5174 %
||T1||/||T2|| : 11.9755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 23 | | 0.943093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.020005 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | 0.019877 |
| 1 1 1 1 | 3 2 2 2 | 24 23 | (-) 299 | -0.017680 |
| 2 1 2 1 | 1 2 1 2 | 43 23 | (-) 926 | -0.018540 |
| 3 1 3 1 | 1 2 1 2 | 53 23 | (-) 1401 | -0.018540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2934 %
Double Excitation Contribution (+/-): 0.2563 % / 0.4502 %
||T1||/||T2|| : 11.8546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 43 | | -0.678812 |
| 3 3 | 1 1 | 53 | | -0.678812 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.024416 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.024416 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.024557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.199292
Printed all double excitations greater than 0.016811
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1514104059 4.1200867281
2 0.4814361339 13.1005436116
3 0.5405171741 14.7082204965
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.086659939735000
@@ 2 2 -459.756634211745279
@@ 2 3 -459.697553171528284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6578 %
Double Excitation Contribution : 5.3422 %
||T1||/||T2|| : 4.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.959767 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.154501 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.053632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194585
Printed all double excitations greater than 0.046226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3255 %
Double Excitation Contribution : 5.6745 %
||T1||/||T2|| : 4.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.938091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.154825 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | 1355 | -0.057992 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.076538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.194243
Printed all double excitations greater than 0.047642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2132 %
Double Excitation Contribution : 3.7868 %
||T1||/||T2|| : 5.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 3 1 | 23 | | 0.963131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.041528 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.060031 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.068999 |
| 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.054493 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.049372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038919
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 23
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1334280298 3.6307613823
2 0.4681149276 12.7380551485
3 0.5234795981 14.2446044701
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.104642315864055
@@ 2 2 -459.769955418059794
@@ 2 3 -459.714590747522323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7326 %
Double Excitation Contribution (+/-): 0.2087 % / 1.0587 %
||T1||/||T2|| : 8.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.976051 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.064257 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.025462 |
| 1 1 2 1 | 3 8 1 2 | 23 29 | (-) 1283 | 0.025787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3124 %
Double Excitation Contribution (+/-): 0.5347 % / 1.1529 %
||T1||/||T2|| : 7.6325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.907409 |
| 1 2 | 3 1 | 23 | | 0.334930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.055906 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.069556 |
| 2 1 1 1 | 5 10 1 2 | 5 31 | (-) 1355 | 0.027097 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | (-) 1345 | 0.028635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198305
Printed all double excitations greater than 0.025982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6283 %
Double Excitation Contribution (+/-): 0.4300 % / 0.9417 %
||T1||/||T2|| : 8.4794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.299257 |
| 1 2 | 3 1 | 23 | | 0.935030 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.024563 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | 0.037619 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | -0.039908 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | (-) 1407 | 0.026049 |
| 1 1 2 1 | 16 10 1 2 | 36 31 | (-) 1386 | 0.028283 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | (-) 1417 | 0.023767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023424
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1514104059 4.1200867281
2 0.4814361339 13.1005436116
3 0.5405171741 14.7082204965
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.086659939735000
@@ 3 2 -459.756634211745279
@@ 3 3 -459.697553171528284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6578 %
Double Excitation Contribution : 5.3422 %
||T1||/||T2|| : 4.2094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.959767 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.154501 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.053632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194585
Printed all double excitations greater than 0.046226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3255 %
Double Excitation Contribution : 5.6745 %
||T1||/||T2|| : 4.0771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.938091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | 1593 | -0.057992 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.154825 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.076538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.194243
Printed all double excitations greater than 0.047642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2132 %
Double Excitation Contribution : 3.7868 %
||T1||/||T2|| : 5.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 3 1 | 27 | | 0.963131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.054493 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.041528 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.060031 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.049372 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.068999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196177
Printed all double excitations greater than 0.038919
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1334280298 3.6307613823
2 0.4681149276 12.7380551485
3 0.5234795981 14.2446044701
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.104642315864055
@@ 3 2 -459.769955418059794
@@ 3 3 -459.714590747522323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7326 %
Double Excitation Contribution (+/-): 0.2087 % / 1.0587 %
||T1||/||T2|| : 8.8264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.976051 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 14 2 2 | 11 35 | (-) 1541 | 0.025787 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.064257 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.025462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3124 %
Double Excitation Contribution (+/-): 0.5347 % / 1.1529 %
||T1||/||T2|| : 7.6325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.907409 |
| 1 3 | 3 1 | 27 | | 0.334930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 2 2 | 18 36 | (-) 1593 | 0.027097 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.055906 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.069556 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | (-) 1603 | 0.028635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198305
Printed all double excitations greater than 0.025982
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6283 %
Double Excitation Contribution (+/-): 0.4300 % / 0.9417 %
||T1||/||T2|| : 8.4794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.299257 |
| 1 3 | 3 1 | 27 | | 0.935030 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 16 2 2 | 14 37 | (-) 1634 | 0.028283 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.024563 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | 0.037619 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | -0.039908 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | (-) 1655 | 0.023767 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | (-) 1665 | 0.026049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023424
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5944735978 16.1764494737
2 0.5961225521 16.2213198015
3 0.6596825721 17.9508759263
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.643596747781032
@@ 4 2 -459.641947793524537
@@ 4 3 -459.578387773516397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.1764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7915 %
Double Excitation Contribution : 3.2085 %
||T1||/||T2|| : 5.4925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.687353 |
| 3 2 | 1 1 | 9 | | 0.687353 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.044756 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.049180 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | -0.038037 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.049180 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.038037 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.044756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196765
Printed all double excitations greater than 0.035825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9017 %
Double Excitation Contribution : 3.0983 %
||T1||/||T2|| : 5.5925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.683458 |
| 3 2 | 1 1 | 9 | | -0.683458 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | 0.036006 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.049289 |
| 3 1 2 1 | 9 20 1 1 | 17 20 | 2574 | 0.036006 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.049289 |
| 3 1 2 1 | 3 21 1 2 | 11 42 | 3184 | -0.036006 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.036006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196877
Printed all double excitations greater than 0.035204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0031 %
Double Excitation Contribution : 2.9969 %
||T1||/||T2|| : 5.6893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.678440 |
| 3 2 | 2 1 | 10 | | 0.678440 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 21 1 1 | 20 21 | 2605 | -0.036361 |
| 2 1 3 1 | 8 2 1 2 | 26 23 | 2667 | 0.038227 |
| 4 2 1 2 | 2 4 1 1 | 2 46 | 3287 | -0.038227 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | 3225 | 0.036361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.196980
Printed all double excitations greater than 0.034623
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 9
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5742626906 15.6264827125
2 0.5981946564 16.2777046268
3 0.6324607639 17.2101328435
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.663807654986385
@@ 4 2 -459.639875689259611
@@ 4 3 -459.605609581751537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.6265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0966 %
Double Excitation Contribution (+/-): 0.2586 % / 0.6448 %
||T1||/||T2|| : 10.4733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689828 |
| 3 2 | 1 1 | 9 | | 0.689828 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.023906 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.023906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9588 %
Double Excitation Contribution (+/-): 0.2726 % / 0.7686 %
||T1||/||T2|| : 9.7491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.692144 |
| 3 2 | 1 1 | 9 | | -0.692144 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.021687 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.024966 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.024966 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.021687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198956
Printed all double excitations greater than 0.020408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1730 %
Double Excitation Contribution (+/-): 0.2337 % / 0.5934 %
||T1||/||T2|| : 10.9505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 20 | | -0.678835 |
| 3 2 | 2 1 | 10 | | -0.678835 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 2 21 1 1 | 20 21 | (+) 2605 | 0.019924 |
| 2 2 3 2 | 6 1 1 1 | 24 43 | (+) 3225 | 0.019924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018188
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.2380703456270226
Iter. 1: Coupled cluster CCSD energy : -460.2531734932625227
Iter. 2: Coupled cluster CCSD energy : -460.2602621602640056
Iter. 3: Coupled cluster CCSD energy : -460.2601406000946440
Iter. 4: Coupled cluster CCSD energy : -460.2602438277436363
Iter. 5: Coupled cluster CCSD energy : -460.2602482980947229
Iter. 6: Coupled cluster CCSD energy : -460.2602495693732862
Iter. 7: Coupled cluster CCSD energy : -460.2602500860610348
Iter. 8: Coupled cluster CCSD energy : -460.2602505312177641
Iter. 9: Coupled cluster CCSD energy : -460.2602503371521152
Iter. 10: Coupled cluster CCSD energy : -460.2602502874042898
Iter. 11: Coupled cluster CCSD energy : -460.2602502771020454
Iter. 12: Coupled cluster CCSD energy : -460.2602502861756761
CCSD energy converged to within 0.10D-07 is -460.260250286176
Final 2-norm of the CC vector function: 2.35323345D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0251664870
Total RSTAR energy: -460.2380703456
Total CCSD energy: -460.2602502862
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3273004546 8.9062984231
2 0.5414005970 14.7322596557
3 0.5751676580 15.6511081276
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.932949831541748
@@ 1 2 -459.718849689202784
@@ 1 3 -459.685082628153452
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4354 %
Double Excitation Contribution : 6.5646 %
||T1||/||T2|| : 3.7727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.941059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.161313 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.055898 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.065881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.193324
Printed all double excitations greater than 0.051243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4074 %
Double Excitation Contribution : 45.5926 %
||T1||/||T2|| : 1.0924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.588489 |
| 1 1 | 1 2 | 22 | | -0.151271 |
| 1 1 | 2 2 | 23 | | 0.302202 |
| 1 1 | 6 2 | 27 | | 0.167284 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.440169 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.239372 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.181506 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.181506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8975
Printed all single excitations greater than 0.147523
Printed all double excitations greater than 0.135045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7709 %
Double Excitation Contribution : 15.2291 %
||T1||/||T2|| : 2.3593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.425000 |
| 1 1 | 2 2 | 23 | | 0.706446 |
| 1 1 | 3 2 | 24 | | 0.290300 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.155593 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.081784 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.093611 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.095046 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.095046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9065
Printed all single excitations greater than 0.184142
Printed all double excitations greater than 0.078049
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1511406785 4.1127470718
2 0.5371481304 14.6165441534
3 0.5421853115 14.7536128250
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.109109607699622
@@ 1 2 -459.723102155796141
@@ 1 3 -459.718064974648655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3957 %
Double Excitation Contribution (+/-): 0.1209 % / 0.4833 %
||T1||/||T2|| : 12.8253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.964831 |
| 1 1 | 2 2 | 23 | | 0.202385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.016634 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.016772 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.017293 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.017019 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.017019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199395
Printed all double excitations greater than 0.015547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4953 %
Double Excitation Contribution (+/-): 0.1690 % / 1.3357 %
||T1||/||T2|| : 8.0906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.324577 |
| 1 1 | 2 2 | 23 | | 0.851991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.040615 |
| 1 1 1 1 | 1 2 2 1 | 22 2 | (-) 233 | 0.027446 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | (-) 373 | 0.026444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9134
Printed all single excitations greater than 0.198490
Printed all double excitations greater than 0.024533
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8627 %
Double Excitation Contribution (+/-): 0.2417 % / 0.8956 %
||T1||/||T2|| : 9.3235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.215082 |
| 2 2 | 1 1 | 43 | | -0.654091 |
| 3 3 | 1 1 | 53 | | -0.654091 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.033887 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.033887 |
| 3 2 3 2 | 1 1 1 1 | 53 43 | (+) 1421 | 0.024777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198859
Printed all double excitations greater than 0.021329
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1422961691 3.8720757291
2 0.4801706237 13.0661073286
3 0.5383374003 14.6489058355
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.117954117072202
@@ 2 2 -459.780079662447235
@@ 2 3 -459.721912885826953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5495 %
Double Excitation Contribution : 11.4505 %
||T1||/||T2|| : 2.7809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.926151 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.262703 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.080340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.188202
Printed all double excitations greater than 0.067677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5487 %
Double Excitation Contribution : 10.4513 %
||T1||/||T2|| : 2.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.887312 |
| 1 2 | 3 1 | 23 | | 0.252277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.157744 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.078082 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.179706 |
| 1 1 2 1 | 20 9 1 2 | 40 30 | 1345 | -0.071452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.189260
Printed all double excitations greater than 0.064657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7405 %
Double Excitation Contribution : 5.2595 %
||T1||/||T2|| : 4.2442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.228052 |
| 1 2 | 3 1 | 23 | | 0.939135 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.060687 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | 0.069179 |
| 2 1 1 1 | 2 11 2 2 | 12 32 | 1407 | -0.077797 |
| 1 1 2 1 | 16 10 1 2 | 36 31 | 1386 | -0.053145 |
| 1 1 2 1 | 2 11 1 2 | 22 32 | 1417 | -0.049726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194669
Printed all double excitations greater than 0.045867
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1283726178 3.4931966244
2 0.4641279195 12.6295631391
3 0.5221093819 14.2073189918
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.131877668398374
@@ 2 2 -459.796122366712439
@@ 2 3 -459.738140904226611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4229 %
Double Excitation Contribution (+/-): 0.1419 % / 2.4352 %
||T1||/||T2|| : 6.1484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.967922 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.117854 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.040888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3608 %
Double Excitation Contribution (+/-): 0.5168 % / 4.1223 %
||T1||/||T2|| : 4.5338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.852636 |
| 1 2 | 3 1 | 23 | | 0.405718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.144879 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (+) 1324 | -0.052721 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.095087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8044 %
Double Excitation Contribution (+/-): 0.3505 % / 18.8452 %
||T1||/||T2|| : 2.0517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | -0.501865 |
| 1 2 | 3 1 | 23 | | 0.650353 |
| 1 2 | 6 1 | 26 | | 0.273700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.405305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.179783
Printed all double excitations greater than 0.087626
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1422961691 3.8720757291
2 0.4801706237 13.0661073286
3 0.5383374003 14.6489058355
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.117954117072202
@@ 3 2 -459.780079662447235
@@ 3 3 -459.721912885826953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5495 %
Double Excitation Contribution : 11.4505 %
||T1||/||T2|| : 2.7809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.926151 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.262703 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.080340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.188202
Printed all double excitations greater than 0.067677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5487 %
Double Excitation Contribution : 10.4513 %
||T1||/||T2|| : 2.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.887312 |
| 1 3 | 3 1 | 27 | | 0.252277 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.157744 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.078082 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.179706 |
| 1 1 3 1 | 4 15 1 2 | 28 36 | 1603 | -0.071452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.189260
Printed all double excitations greater than 0.064657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7405 %
Double Excitation Contribution : 5.2595 %
||T1||/||T2|| : 4.2442
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.228052 |
| 1 3 | 3 1 | 27 | | 0.939135 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 16 2 2 | 14 37 | 1634 | -0.053145 |
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.060687 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | 0.069179 |
| 1 1 3 1 | 11 16 1 2 | 35 37 | 1655 | -0.049726 |
| 1 1 3 1 | 21 16 1 2 | 45 37 | 1665 | -0.077797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194669
Printed all double excitations greater than 0.045867
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1283726178 3.4931966244
2 0.4641279195 12.6295631391
3 0.5221093819 14.2073189918
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.131877668398374
@@ 3 2 -459.796122366712439
@@ 3 3 -459.738140904226611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4229 %
Double Excitation Contribution (+/-): 0.1419 % / 2.4352 %
||T1||/||T2|| : 6.1484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.967922 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.117854 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.040888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.197406
Printed all double excitations greater than 0.032107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3608 %
Double Excitation Contribution (+/-): 0.5168 % / 4.1223 %
||T1||/||T2|| : 4.5338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.852636 |
| 1 3 | 3 1 | 27 | | 0.405718 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.144879 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (+) 1572 | -0.052721 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.095087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8044 %
Double Excitation Contribution (+/-): 0.3505 % / 18.8452 %
||T1||/||T2|| : 2.0517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.501865 |
| 1 3 | 3 1 | 27 | | 0.650353 |
| 1 3 | 6 1 | 30 | | 0.273700 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.405305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.179783
Printed all double excitations greater than 0.087626
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5889002249 16.0247902821
2 0.5904735626 16.0676029777
3 0.6122066118 16.6589893292
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.671350061238229
@@ 4 2 -459.669776723575922
@@ 4 3 -459.648043674390635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8936 %
Double Excitation Contribution : 6.1064 %
||T1||/||T2|| : 3.9213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.678952 |
| 3 2 | 1 1 | 9 | | 0.678952 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | 0.103106 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.054570 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.057575 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.057575 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.054570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.193797
Printed all double excitations greater than 0.049422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1947 %
Double Excitation Contribution : 4.8053 %
||T1||/||T2|| : 4.4509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.678644 |
| 3 2 | 1 1 | 9 | | -0.678644 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.060312 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.060312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043842
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.9740 %
Double Excitation Contribution : 93.0260 %
||T1||/||T2|| : 0.2738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.117160 |
| 2 3 | 2 1 | 20 | | 0.144030 |
| 3 2 | 1 1 | 9 | | 0.117160 |
| 3 2 | 2 1 | 10 | | 0.144030 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.892818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.052817
Printed all double excitations greater than 0.192900
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5592346749 15.2175496011
2 0.5707081874 15.5297597595
3 0.5928901365 16.1333612988
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.701015611316677
@@ 4 2 -459.689542098762047
@@ 4 3 -459.667360149668809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.9766 %
Double Excitation Contribution (+/-): 0.3224 % / 87.7011 %
||T1||/||T2|| : 0.3689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.230076 |
| 2 3 | 2 1 | 20 | | 0.077724 |
| 3 2 | 1 1 | 9 | | 0.230076 |
| 3 2 | 2 1 | 10 | | -0.077724 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.868487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.069214
Printed all double excitations greater than 0.187642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7914 %
Double Excitation Contribution (+/-): 0.2056 % / 1.0030 %
||T1||/||T2|| : 9.0411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.690114 |
| 3 2 | 1 1 | 9 | | 0.690114 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.031275 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.031275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3710 %
Double Excitation Contribution (+/-): 0.2145 % / 1.4146 %
||T1||/||T2|| : 7.7709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.690263 |
| 3 2 | 1 1 | 9 | | -0.690263 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.041895 |
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.026117 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.032245 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.032245 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.026117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198364
Printed all double excitations greater than 0.025527
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 62
Number of t2 amplitudes : 4429
Total number of amplitudes in ccsd : 4491
Iter. 1: Coupled cluster RSTAR energy : -460.2602502861756761
Iter. 1: Coupled cluster CC3 energy : -460.2691127688143524
Iter. 2: Coupled cluster CC3 energy : -460.2695921778444017
Iter. 3: Coupled cluster CC3 energy : -460.2699565747240626
Iter. 4: Coupled cluster CC3 energy : -460.2699858367138859
Iter. 5: Coupled cluster CC3 energy : -460.2699814044422624
Iter. 6: Coupled cluster CC3 energy : -460.2699813689037569
Iter. 7: Coupled cluster CC3 energy : -460.2699812037515699
Iter. 8: Coupled cluster CC3 energy : -460.2699808961336885
Iter. 9: Coupled cluster CC3 energy : -460.2699808812826063
Iter. 10: Coupled cluster CC3 energy : -460.2699808767019931
CC3 energy converged to within 0.10D-07 is -460.269980876702
Final 2-norm of the CC vector function: 6.58235164D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0251664870
Total RSTAR energy: -460.2602502862
Total CC3 energy: -460.2699808767
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4491
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.575168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3207247767 8.7273651231
2 0.4945197027 13.4565656285
3 0.5628236350 15.3152101740
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.949256100051230
@@ 1 2 -459.775461174041880
@@ 1 3 -459.707157241718562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9483 %
Double Excitation Contribution : 8.0517 %
||T1||/||T2|| : 3.3793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.935414 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.190642 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.066682 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.063873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.191779
Printed all double excitations greater than 0.056751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9847 %
Double Excitation Contribution : 66.0153 %
||T1||/||T2|| : 0.7175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.457276 |
| 1 1 | 1 2 | 22 | | -0.195155 |
| 1 1 | 2 2 | 23 | | 0.195810 |
| 1 1 | 6 2 | 27 | | 0.150590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.476906 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.209266 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.343511 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.343511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9030
Printed all single excitations greater than 0.116593
Printed all double excitations greater than 0.162500
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.8300 %
Double Excitation Contribution : 33.1700 %
||T1||/||T2|| : 1.4194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.231615 |
| 1 1 | 2 2 | 23 | | 0.695268 |
| 1 1 | 3 2 | 24 | | 0.273201 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.138191 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.268826 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.183427 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.224842 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.224842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9153
Printed all single excitations greater than 0.163499
Printed all double excitations greater than 0.115187
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320786 8.729041
2 0.494891 13.466657
3 0.562967 15.319117
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.562967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320786 8.729024
2 0.494887 13.466570
3 0.562966 15.319087
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.707014770778358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9567 %
Double Excitation Contribution : 8.0433 %
||T1||/||T2|| : 3.3812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.935449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.190485 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.066632 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.063894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.191788
Printed all double excitations greater than 0.056722
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1211 %
Double Excitation Contribution : 65.8789 %
||T1||/||T2|| : 0.7197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.458260 |
| 1 1 | 1 2 | 22 | | -0.195126 |
| 1 1 | 2 2 | 23 | | 0.196436 |
| 1 1 | 6 2 | 27 | | 0.150860 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.477150 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.209701 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.342206 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.342206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9029
Printed all single excitations greater than 0.116827
Printed all double excitations greater than 0.162332
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.1189 %
Double Excitation Contribution : 32.8811 %
||T1||/||T2|| : 1.4287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.234219 |
| 1 1 | 2 2 | 23 | | 0.696250 |
| 1 1 | 3 2 | 24 | | 0.273709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | 232 | -0.138749 |
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.266365 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.182462 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | -0.223191 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | -0.223191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9152
Printed all single excitations greater than 0.163852
Printed all double excitations greater than 0.114684
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321108 8.737781
2 0.496830 13.519434
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.496830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321100 8.737568
2 0.496782 13.518133
Converged root to diff. 0.000048 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.773198632075889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9985 %
Double Excitation Contribution : 8.0015 %
||T1||/||T2|| : 3.3908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.935598 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.189722 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.066344 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.064013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.191832
Printed all double excitations greater than 0.056574
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.8331 %
Double Excitation Contribution : 65.1669 %
||T1||/||T2|| : 0.7311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.463472 |
| 1 1 | 1 2 | 22 | | -0.194908 |
| 1 1 | 2 2 | 23 | | 0.199585 |
| 1 1 | 6 2 | 27 | | 0.152144 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.478179 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.211936 |
| 1 1 2 2 | 1 1 1 1 | 21 21 | 2184 | 0.335468 |
| 1 1 3 3 | 1 1 1 1 | 25 25 | 3313 | 0.335468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9025
Printed all single excitations greater than 0.118039
Printed all double excitations greater than 0.161452
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321856 8.758149
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321853 8.758079
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.948127401684189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0993 %
Double Excitation Contribution : 7.9007 %
||T1||/||T2|| : 3.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.935972 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 22 22 | 253 | -0.187803 |
| 1 1 1 1 | 2 1 2 2 | 23 22 | 275 | -0.065654 |
| 1 1 1 1 | 6 1 2 2 | 27 22 | 373 | -0.064287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.191937
Printed all double excitations greater than 0.056216
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8920
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.542185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1529419638 4.1617625395
2 0.5334234664 14.5151908917
3 0.5405718523 14.7097083649
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.117038912877149
@@ 1 2 -459.736557410268688
@@ 1 3 -459.729409024443555
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3193 %
Double Excitation Contribution (+/-): 0.1365 % / 0.5442 %
||T1||/||T2|| : 12.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.964916 |
| 1 1 | 2 2 | 23 | | 0.201376 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018791 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018332 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018465 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018407 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9539 %
Double Excitation Contribution (+/-): 0.2178 % / 2.8283 %
||T1||/||T2|| : 5.6417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.522278 |
| 1 1 | 2 2 | 23 | | 0.685682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.073020 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.038706 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.038706 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.038706 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.038706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8685
Printed all single excitations greater than 0.196930
Printed all double excitations greater than 0.034906
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3615 %
Double Excitation Contribution (+/-): 0.2593 % / 1.3793 %
||T1||/||T2|| : 7.7479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.244916 |
| 1 1 | 2 2 | 23 | | -0.414564 |
| 2 2 | 1 1 | 43 | | -0.589195 |
| 3 3 | 1 1 | 53 | | -0.589195 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.029512 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.042342 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.042342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025601
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.540572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152942 4.161767
2 0.533425 14.515226
3 0.540571 14.709673
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.729410336133753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3193 %
Double Excitation Contribution (+/-): 0.1365 % / 0.5442 %
||T1||/||T2|| : 12.0793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.964916 |
| 1 1 | 2 2 | 23 | | 0.201377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018791 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018332 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018465 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018407 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9537 %
Double Excitation Contribution (+/-): 0.2178 % / 2.8285 %
||T1||/||T2|| : 5.6415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.522314 |
| 1 1 | 2 2 | 23 | | 0.685607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.073024 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.038709 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.038709 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.038709 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.038709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8684
Printed all single excitations greater than 0.196930
Printed all double excitations greater than 0.034907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3615 %
Double Excitation Contribution (+/-): 0.2593 % / 1.3792 %
||T1||/||T2|| : 7.7481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.244889 |
| 1 1 | 2 2 | 23 | | -0.414601 |
| 2 2 | 1 1 | 43 | | -0.589187 |
| 3 3 | 1 1 | 53 | | -0.589187 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 23 22 | (-) 275 | -0.029513 |
| 2 1 2 1 | 1 1 1 2 | 43 22 | (-) 925 | -0.042342 |
| 3 1 3 1 | 1 1 1 2 | 53 22 | (-) 1400 | -0.042342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.198355
Printed all double excitations greater than 0.025601
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.533425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152943 4.161798
2 0.533450 14.515926
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.736530378374141
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3193 %
Double Excitation Contribution (+/-): 0.1365 % / 0.5442 %
||T1||/||T2|| : 12.0795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.964917 |
| 1 1 | 2 2 | 23 | | 0.201374 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018789 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018332 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018465 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018407 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199318
Printed all double excitations greater than 0.016501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9559 %
Double Excitation Contribution (+/-): 0.2177 % / 2.8264 %
||T1||/||T2|| : 5.6437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.522342 |
| 1 1 | 2 2 | 23 | | 0.685607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.072998 |
| 1 1 2 2 | 5 1 1 1 | 25 21 | (-) 2274 | 0.038684 |
| 4 1 3 2 | 1 1 1 1 | 42 21 | (-) 2835 | -0.038684 |
| 1 4 3 2 | 1 1 1 1 | 25 21 | (-) 3309 | 0.038684 |
| 1 1 3 3 | 5 1 1 1 | 29 25 | (-) 3419 | -0.038684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8685
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034894
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153197 4.168715
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153197 4.168714
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.116783451844128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1687 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3297 %
Double Excitation Contribution (+/-): 0.1342 % / 0.5361 %
||T1||/||T2|| : 12.1732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 22 | | 0.964908 |
| 1 1 | 2 2 | 23 | | 0.201538 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 22 1 | (-) 232 | 0.018421 |
| 1 1 1 1 | 2 1 2 1 | 23 1 | (-) 254 | 0.018118 |
| 1 1 1 1 | 6 1 2 1 | 27 1 | (-) 352 | -0.018347 |
| 2 1 2 1 | 2 1 1 1 | 44 1 | (-) 947 | 0.018253 |
| 3 1 3 1 | 2 1 1 1 | 54 1 | (-) 1432 | 0.018253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199329
Printed all double excitations greater than 0.016374
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.538337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1330464189 3.6203772232
2 0.4718520683 12.8397479204
3 0.5135825456 13.9752919708
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.136934457774942
@@ 2 2 -459.798128808417346
@@ 2 3 -459.756398331142123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9375 %
Double Excitation Contribution : 15.0625 %
||T1||/||T2|| : 2.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.906087 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.313946 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.089491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.184323
Printed all double excitations greater than 0.077621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6454 %
Double Excitation Contribution : 22.3546 %
||T1||/||T2|| : 1.8637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.239244 |
| 1 2 | 2 1 | 22 | | 0.812067 |
| 1 2 | 3 1 | 23 | | 0.222464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.330408 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.236374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.176233
Printed all double excitations greater than 0.094561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.8748 %
Double Excitation Contribution : 76.1252 %
||T1||/||T2|| : 0.5600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.210992 |
| 1 2 | 2 1 | 22 | | 0.395730 |
| 1 2 | 6 1 | 26 | | -0.172423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.823487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.097724
Printed all double excitations greater than 0.174500
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133178 3.623964
2 0.471974 12.843076
3 0.514197 13.992002
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133175 3.623883
2 0.471973 12.843045
3 0.514181 13.991587
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.755799502105390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9853 %
Double Excitation Contribution : 15.0147 %
||T1||/||T2|| : 2.3791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.906360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.313296 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.089402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.184375
Printed all double excitations greater than 0.077498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9265 %
Double Excitation Contribution : 22.0735 %
||T1||/||T2|| : 1.8789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.238021 |
| 1 2 | 2 1 | 22 | | 0.814092 |
| 1 2 | 3 1 | 23 | | 0.222579 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.326885 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.235602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.176552
Printed all double excitations greater than 0.093965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.6013 %
Double Excitation Contribution : 76.3987 %
||T1||/||T2|| : 0.5558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.211870 |
| 1 2 | 2 1 | 22 | | 0.391534 |
| 1 2 | 6 1 | 26 | | -0.172864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | 0.824970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.097162
Printed all double excitations greater than 0.174813
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133393 3.629803
2 0.472171 12.848417
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133392 3.629777
2 0.472170 12.848407
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.797810593460554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0650 %
Double Excitation Contribution : 14.9350 %
||T1||/||T2|| : 2.3866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.906813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.312203 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.089250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.184461
Printed all double excitations greater than 0.077292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3904 %
Double Excitation Contribution : 21.6096 %
||T1||/||T2|| : 1.9046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.235929 |
| 1 2 | 2 1 | 22 | | 0.817174 |
| 1 2 | 3 1 | 23 | | 0.223656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.321094 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | 1324 | -0.234257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.177077
Printed all double excitations greater than 0.092972
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134939 3.671887
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134933 3.671726
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.135047438877905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5887 %
Double Excitation Contribution : 14.4113 %
||T1||/||T2|| : 2.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.909782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | 1262 | -0.305001 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | 1263 | -0.088218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.185028
Printed all double excitations greater than 0.075924
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.522109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1218133017 3.3147085549
2 0.4448935720 12.1061699192
3 0.4783675646 13.0170435937
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.148167574983916
@@ 2 2 -459.825087304740066
@@ 2 3 -459.791613312109916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5658 %
Double Excitation Contribution (+/-): 0.1676 % / 3.2667 %
||T1||/||T2|| : 5.3027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.962859 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.143166 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.045962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196536
Printed all double excitations greater than 0.037063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4415 %
Double Excitation Contribution (+/-): 1.5909 % / 27.9676 %
||T1||/||T2|| : 1.5437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.357901 |
| 1 2 | 2 1 | 22 | | 0.658804 |
| 1 2 | 3 1 | 23 | | 0.340251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.477628 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.141685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.167859
Printed all double excitations greater than 0.108736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1011 %
Double Excitation Contribution (+/-): 0.2732 % / 14.6257 %
||T1||/||T2|| : 2.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.820198 |
| 1 2 | 3 1 | 23 | | 0.296785 |
| 1 2 | 6 1 | 26 | | -0.228162 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.350222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.184501
Printed all double excitations greater than 0.077198
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121988 3.319474
2 0.445635 12.126347
3 0.478895 13.031386
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121987 3.319447
2 0.445628 12.126159
3 0.478891 13.031275
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.791090325187270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5875 %
Double Excitation Contribution (+/-): 0.1669 % / 3.2456 %
||T1||/||T2|| : 5.3201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.962996 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.142553 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.045869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196558
Printed all double excitations greater than 0.036946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4945 %
Double Excitation Contribution (+/-): 1.5568 % / 26.9488 %
||T1||/||T2|| : 1.5837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.352942 |
| 1 2 | 2 1 | 22 | | 0.668396 |
| 1 2 | 3 1 | 23 | | 0.342887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.467842 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.141060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.169109
Printed all double excitations greater than 0.106781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3440 %
Double Excitation Contribution (+/-): 0.2775 % / 15.3785 %
||T1||/||T2|| : 2.3211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 22 | | 0.814962 |
| 1 2 | 3 1 | 23 | | 0.293644 |
| 1 2 | 6 1 | 26 | | -0.232061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | -0.360211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.183678
Printed all double excitations greater than 0.079135
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.445628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122116 3.322935
2 0.446162 12.140679
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122115 3.322919
2 0.446159 12.140593
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.823822286766699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6031 %
Double Excitation Contribution (+/-): 0.1664 % / 3.2305 %
||T1||/||T2|| : 5.3328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.963095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.142108 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.045803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2689 %
Double Excitation Contribution (+/-): 1.5311 % / 26.2000 %
||T1||/||T2|| : 1.6143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | -0.349233 |
| 1 2 | 2 1 | 22 | | 0.675249 |
| 1 2 | 3 1 | 23 | | 0.345059 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.460552 |
| 2 1 1 1 | 9 9 2 2 | 19 30 | (-) 1324 | 0.140565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.170022
Printed all double excitations greater than 0.105321
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123246 3.353694
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123245 3.353673
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.146735658950149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7289 %
Double Excitation Contribution (+/-): 0.1626 % / 3.1085 %
||T1||/||T2|| : 5.4379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 21 | | 0.963877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 8 1 2 | 2 29 | (-) 1262 | 0.138522 |
| 2 1 1 1 | 3 8 1 2 | 3 29 | (-) 1263 | 0.045233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036172
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4095
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.538337
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1330464189 3.6203772232
2 0.4718520683 12.8397479204
3 0.5135825456 13.9752919708
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.136934457774942
@@ 3 2 -459.798128808417289
@@ 3 3 -459.756398331142123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9375 %
Double Excitation Contribution : 15.0625 %
||T1||/||T2|| : 2.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.906087 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.313946 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.089491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.184323
Printed all double excitations greater than 0.077621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6454 %
Double Excitation Contribution : 22.3546 %
||T1||/||T2|| : 1.8637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.239244 |
| 1 3 | 2 1 | 26 | | 0.812067 |
| 1 3 | 3 1 | 27 | | 0.222464 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.330408 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.236374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.176233
Printed all double excitations greater than 0.094561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.8748 %
Double Excitation Contribution : 76.1252 %
||T1||/||T2|| : 0.5600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.210992 |
| 1 3 | 2 1 | 26 | | 0.395730 |
| 1 3 | 6 1 | 30 | | -0.172423 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.823487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.097724
Printed all double excitations greater than 0.174500
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133178 3.623964
2 0.471974 12.843076
3 0.514197 13.992002
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.514197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133175 3.623883
2 0.471973 12.843045
3 0.514181 13.991587
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.755799502105390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9853 %
Double Excitation Contribution : 15.0147 %
||T1||/||T2|| : 2.3791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.906360 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.313296 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.089402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.184375
Printed all double excitations greater than 0.077498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9265 %
Double Excitation Contribution : 22.0735 %
||T1||/||T2|| : 1.8789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.238021 |
| 1 3 | 2 1 | 26 | | 0.814092 |
| 1 3 | 3 1 | 27 | | 0.222579 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.326885 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.235602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.176552
Printed all double excitations greater than 0.093965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.6013 %
Double Excitation Contribution : 76.3987 %
||T1||/||T2|| : 0.5558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.211870 |
| 1 3 | 2 1 | 26 | | 0.391534 |
| 1 3 | 6 1 | 30 | | -0.172864 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | 0.824970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.097162
Printed all double excitations greater than 0.174813
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471973
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133393 3.629803
2 0.472171 12.848417
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.133392 3.629777
2 0.472170 12.848407
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.797810593460554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0650 %
Double Excitation Contribution : 14.9350 %
||T1||/||T2|| : 2.3866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.906813 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.312203 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.089250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.184461
Printed all double excitations greater than 0.077292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3904 %
Double Excitation Contribution : 21.6096 %
||T1||/||T2|| : 1.9046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.235929 |
| 1 3 | 2 1 | 26 | | 0.817174 |
| 1 3 | 3 1 | 27 | | 0.223656 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.321094 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | 1572 | -0.234257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.177077
Printed all double excitations greater than 0.092972
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134939 3.671887
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134933 3.671726
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.135047438877905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5887 %
Double Excitation Contribution : 14.4113 %
||T1||/||T2|| : 2.4370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.909782 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | 1510 | -0.305001 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | 1511 | -0.088218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.185028
Printed all double excitations greater than 0.075924
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8145
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.522109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1218133017 3.3147085549
2 0.4448935720 12.1061699192
3 0.4783675646 13.0170435937
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.148167574983916
@@ 3 2 -459.825087304740066
@@ 3 3 -459.791613312109860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5658 %
Double Excitation Contribution (+/-): 0.1676 % / 3.2667 %
||T1||/||T2|| : 5.3027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.962859 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.143166 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.045962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196536
Printed all double excitations greater than 0.037063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4415 %
Double Excitation Contribution (+/-): 1.5909 % / 27.9676 %
||T1||/||T2|| : 1.5437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.357901 |
| 1 3 | 2 1 | 26 | | 0.658804 |
| 1 3 | 3 1 | 27 | | 0.340251 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.477628 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.141685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.167859
Printed all double excitations greater than 0.108736
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0170 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1011 %
Double Excitation Contribution (+/-): 0.2732 % / 14.6257 %
||T1||/||T2|| : 2.3900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.820198 |
| 1 3 | 3 1 | 27 | | 0.296785 |
| 1 3 | 6 1 | 30 | | -0.228162 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.350222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.184501
Printed all double excitations greater than 0.077198
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121988 3.319474
2 0.445635 12.126347
3 0.478895 13.031386
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.478895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121987 3.319447
2 0.445628 12.126159
3 0.478891 13.031275
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.791090325187270
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5875 %
Double Excitation Contribution (+/-): 0.1669 % / 3.2456 %
||T1||/||T2|| : 5.3201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.962996 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.142553 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.045869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196558
Printed all double excitations greater than 0.036946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4945 %
Double Excitation Contribution (+/-): 1.5568 % / 26.9488 %
||T1||/||T2|| : 1.5837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.352942 |
| 1 3 | 2 1 | 26 | | 0.668396 |
| 1 3 | 3 1 | 27 | | 0.342887 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.467842 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.141060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.169109
Printed all double excitations greater than 0.106781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3440 %
Double Excitation Contribution (+/-): 0.2775 % / 15.3785 %
||T1||/||T2|| : 2.3211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | 0.814962 |
| 1 3 | 3 1 | 27 | | 0.293644 |
| 1 3 | 6 1 | 30 | | -0.232061 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | -0.360211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.183678
Printed all double excitations greater than 0.079135
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.445628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122116 3.322935
2 0.446162 12.140679
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.446162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122115 3.322919
2 0.446159 12.140593
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.823822286766699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6031 %
Double Excitation Contribution (+/-): 0.1664 % / 3.2305 %
||T1||/||T2|| : 5.3328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963095 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.142108 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.045803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036861
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2689 %
Double Excitation Contribution (+/-): 1.5311 % / 26.2000 %
||T1||/||T2|| : 1.6143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | -0.349233 |
| 1 3 | 2 1 | 26 | | 0.675249 |
| 1 3 | 3 1 | 27 | | 0.345059 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.460552 |
| 1 1 3 1 | 18 14 1 2 | 42 35 | (-) 1572 | 0.140565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.170022
Printed all double excitations greater than 0.105321
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122115
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123246 3.353694
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123245 3.353673
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.146735658950149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7289 %
Double Excitation Contribution (+/-): 0.1626 % / 3.1085 %
||T1||/||T2|| : 5.4379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 25 | | 0.963877 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 13 1 2 | 25 34 | (-) 1510 | 0.138522 |
| 1 1 3 1 | 2 13 1 2 | 26 34 | (-) 1511 | 0.045233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.196702
Printed all double excitations greater than 0.036172
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3789
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.612207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4998077228 13.6004599764
2 0.5875092982 15.9869412407
3 0.5884562488 16.0127090768
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.770173153894518
@@ 4 2 -459.682471578485831
@@ 4 3 -459.681524627902490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4125 %
Double Excitation Contribution : 99.5875 %
||T1||/||T2|| : 0.0644
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.031120 |
| 2 3 | 2 1 | 20 | | 0.031087 |
| 3 2 | 1 1 | 9 | | -0.031120 |
| 3 2 | 2 1 | 10 | | 0.031087 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.945389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.012845
Printed all double excitations greater than 0.199587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6278 %
Double Excitation Contribution : 6.3722 %
||T1||/||T2|| : 3.8332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.676240 |
| 3 2 | 1 1 | 9 | | 0.676240 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057828 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.077314 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.077314 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193523
Printed all double excitations greater than 0.050486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9463 %
Double Excitation Contribution : 6.0537 %
||T1||/||T2|| : 3.9394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.674132 |
| 3 2 | 1 1 | 9 | | -0.674132 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.076616 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.076616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.193852
Printed all double excitations greater than 0.049208
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.588456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501271 13.640283
2 0.587535 15.987635
3 0.588474 16.013184
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.681507165100925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4247 %
Double Excitation Contribution : 99.5753 %
||T1||/||T2|| : 0.0653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.031866 |
| 2 3 | 2 1 | 20 | | 0.031295 |
| 3 2 | 1 1 | 9 | | -0.031866 |
| 3 2 | 2 1 | 10 | | 0.031295 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.944991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.013034
Printed all double excitations greater than 0.199575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6401 %
Double Excitation Contribution : 6.3599 %
||T1||/||T2|| : 3.8371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.676279 |
| 3 2 | 1 1 | 9 | | 0.676279 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057762 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.077130 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.077130 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.193536
Printed all double excitations greater than 0.050438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9625 %
Double Excitation Contribution : 6.0375 %
||T1||/||T2|| : 3.9450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.674171 |
| 3 2 | 1 1 | 9 | | -0.674171 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | 0.076376 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.076376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.193869
Printed all double excitations greater than 0.049143
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.587535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501327 13.641809
2 0.587535 15.987644
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.682445735701037
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4250 %
Double Excitation Contribution : 99.5750 %
||T1||/||T2|| : 0.0653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.031894 |
| 2 3 | 2 1 | 20 | | 0.031291 |
| 3 2 | 1 1 | 9 | | -0.031894 |
| 3 2 | 2 1 | 10 | | 0.031291 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.944990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.013038
Printed all double excitations greater than 0.199575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6400 %
Double Excitation Contribution : 6.3600 %
||T1||/||T2|| : 3.8371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.676278 |
| 3 2 | 1 1 | 9 | | 0.676278 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | 2564 | -0.057762 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | 2543 | -0.077131 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | 3163 | -0.077131 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | 3194 | -0.057762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.193536
Printed all double excitations greater than 0.050438
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501327
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506288 13.776794
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506016 13.769394
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.506016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.506031 13.769802
Converged root to diff. -0.000015 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.763949957836928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4745 %
Double Excitation Contribution : 99.5255 %
||T1||/||T2|| : 0.0690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.034559 |
| 2 3 | 2 1 | 20 | | 0.032333 |
| 3 2 | 1 1 | 9 | | -0.034559 |
| 3 2 | 2 1 | 10 | | 0.032333 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | 1101 | -0.943669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.013777
Printed all double excitations greater than 0.199525
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7550
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.592890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4486322630 12.2079048772
2 0.5691618538 15.4876818813
3 0.5907812012 16.0759742507
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.821348613713269
@@ 4 2 -459.700819022907410
@@ 4 3 -459.679199675473569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7528 %
Double Excitation Contribution (+/-): 0.2424 % / 99.0048 %
||T1||/||T2|| : 0.0871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.040144 |
| 2 3 | 2 1 | 20 | | 0.042178 |
| 3 2 | 1 1 | 9 | | 0.040144 |
| 3 2 | 2 1 | 10 | | -0.042178 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.943286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.017352
Printed all double excitations greater than 0.199246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4551 %
Double Excitation Contribution (+/-): 0.2620 % / 1.2829 %
||T1||/||T2|| : 7.9832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689446 |
| 3 2 | 1 1 | 9 | | 0.689446 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.039355 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.039355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1326 %
Double Excitation Contribution (+/-): 0.2934 % / 1.5740 %
||T1||/||T2|| : 7.2492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.690410 |
| 3 2 | 1 1 | 9 | | -0.690410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028148 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.040393 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.040393 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027330
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.590781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.448765 12.211508
2 0.569159 15.487607
3 0.590778 16.075898
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.679202491381602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7539 %
Double Excitation Contribution (+/-): 0.2425 % / 99.0036 %
||T1||/||T2|| : 0.0872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.040213 |
| 2 3 | 2 1 | 20 | | 0.042177 |
| 3 2 | 1 1 | 9 | | 0.040213 |
| 3 2 | 2 1 | 10 | | -0.042177 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.943256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.017365
Printed all double excitations greater than 0.199245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4551 %
Double Excitation Contribution (+/-): 0.2620 % / 1.2829 %
||T1||/||T2|| : 7.9832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689446 |
| 3 2 | 1 1 | 9 | | 0.689446 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.039355 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.039355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1326 %
Double Excitation Contribution (+/-): 0.2934 % / 1.5740 %
||T1||/||T2|| : 7.2492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.690410 |
| 3 2 | 1 1 | 9 | | -0.690410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 20 2 1 | 7 20 | (-) 2564 | -0.028148 |
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | -0.040392 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.040392 |
| 2 1 3 1 | 3 21 1 2 | 21 42 | (-) 3194 | 0.028148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198124
Printed all double excitations greater than 0.027331
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.569159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450109 12.248092
2 0.569171 15.487939
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.700809569559510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.7703 %
Double Excitation Contribution (+/-): 0.2437 % / 98.9860 %
||T1||/||T2|| : 0.0881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.040870 |
| 2 3 | 2 1 | 20 | | 0.042493 |
| 3 2 | 1 1 | 9 | | 0.040870 |
| 3 2 | 2 1 | 10 | | -0.042493 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.942859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.017553
Printed all double excitations greater than 0.199228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4583 %
Double Excitation Contribution (+/-): 0.2612 % / 1.2805 %
||T1||/||T2|| : 7.9915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | 0.689456 |
| 3 2 | 1 1 | 9 | | 0.689456 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 6 19 1 1 | 14 19 | (-) 2543 | 0.039290 |
| 3 1 2 1 | 10 20 1 2 | 18 41 | (-) 3163 | 0.039290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024833
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456901 12.432906
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456540 12.423082
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.456540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.456559 12.423603
Converged root to diff. -0.000019 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.813421863963811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.4236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8635 %
Double Excitation Contribution (+/-): 0.2489 % / 98.8876 %
||T1||/||T2|| : 0.0933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 19 | | -0.044741 |
| 2 3 | 2 1 | 20 | | 0.043924 |
| 3 2 | 1 1 | 9 | | 0.044741 |
| 3 2 | 2 1 | 10 | | -0.043924 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 5 1 1 | 21 25 | (-) 1101 | 0.940940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9451
Printed all single excitations greater than 0.018585
Printed all double excitations greater than 0.199135
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0251664870
Total MP2 energy: -460.2366913058
Total CC2 energy: -460.2380703456
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3294157 | 8.96386 | 72298.386 | 96.93 |
| ^1A1 | 2 | 0.5844932 | 15.90487 | 128281.424 | 96.16 |
| ^1A1 | 3 | 0.6320285 | 17.19837 | 138714.231 | 94.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1496181 | 4.07132 | 32837.374 | 99.56 |
| ^3A1 | 2 | 0.5385060 | 14.65349 | 118188.409 | 99.31 |
| ^3A1 | 3 | 0.5453636 | 14.84010 | 119693.479 | 99.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1514104 | 4.12009 | 33230.743 | 94.66 |
| ^1B1 | 2 | 0.4814361 | 13.10054 | 105663.017 | 94.33 |
| ^1B1 | 3 | 0.5405172 | 14.70822 | 118629.806 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1334280 | 3.63076 | 29284.067 | 98.73 |
| ^3B1 | 2 | 0.4681149 | 12.73806 | 102739.350 | 98.31 |
| ^3B1 | 3 | 0.5234796 | 14.24460 | 114890.491 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1514104 | 4.12009 | 33230.743 | 94.66 |
| ^1B2 | 2 | 0.4814361 | 13.10054 | 105663.017 | 94.33 |
| ^1B2 | 3 | 0.5405172 | 14.70822 | 118629.806 | 96.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1334280 | 3.63076 | 29284.067 | 98.73 |
| ^3B2 | 2 | 0.4681149 | 12.73806 | 102739.350 | 98.31 |
| ^3B2 | 3 | 0.5234796 | 14.24460 | 114890.491 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5944736 | 16.17645 | 130471.873 | 96.79 |
| ^1A2 | 2 | 0.5961226 | 16.22132 | 130833.776 | 96.90 |
| ^1A2 | 3 | 0.6596826 | 17.95088 | 144783.588 | 97.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5742627 | 15.62648 | 126036.091 | 99.10 |
| ^3A2 | 2 | 0.5981947 | 16.27770 | 131288.550 | 98.96 |
| ^3A2 | 3 | 0.6324608 | 17.21013 | 138809.092 | 99.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9086546567
2 ^1A1 -459.6535771668
3 ^1A1 -459.6060417973
1 ^3A1 -460.0884522604
2 ^3A1 -459.6995643283
3 ^3A1 -459.6927067221
1 ^1B1 -460.0866599397
2 ^1B1 -459.7566342117
3 ^1B1 -459.6975531715
1 ^3B1 -460.1046423159
2 ^3B1 -459.7699554181
3 ^3B1 -459.7145907475
1 ^1B2 -460.0866599397
2 ^1B2 -459.7566342117
3 ^1B2 -459.6975531715
1 ^3B2 -460.1046423159
2 ^3B2 -459.7699554181
3 ^3B2 -459.7145907475
1 ^1A2 -459.6435967478
2 ^1A2 -459.6419477935
3 ^1A2 -459.5783877735
1 ^3A2 -459.6638076550
2 ^3A2 -459.6398756893
3 ^3A2 -459.6056095818
Total SCF energy: -460.0251664870
Total RSTAR energy: -460.2380703456
Total CCSD energy: -460.2602502862
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3273005 | 8.90630 | 71834.146 | 93.44 |
| ^1A1 | 2 | 0.5414006 | 14.73226 | 118823.695 | 54.41 |
| ^1A1 | 3 | 0.5751677 | 15.65111 | 126234.709 | 84.77 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1511407 | 4.11275 | 33171.544 | 99.40 |
| ^3A1 | 2 | 0.5371481 | 14.61654 | 117890.387 | 98.50 |
| ^3A1 | 3 | 0.5421853 | 14.75361 | 118995.920 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1422962 | 3.87208 | 31230.399 | 88.55 |
| ^1B1 | 2 | 0.4801706 | 13.06611 | 105385.270 | 89.55 |
| ^1B1 | 3 | 0.5383374 | 14.64891 | 118151.401 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1283726 | 3.49320 | 28174.533 | 97.42 |
| ^3B1 | 2 | 0.4641279 | 12.62956 | 101864.303 | 95.36 |
| ^3B1 | 3 | 0.5221094 | 14.20732 | 114589.763 | 80.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1422962 | 3.87208 | 31230.399 | 88.55 |
| ^1B2 | 2 | 0.4801706 | 13.06611 | 105385.270 | 89.55 |
| ^1B2 | 3 | 0.5383374 | 14.64891 | 118151.401 | 94.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1283726 | 3.49320 | 28174.533 | 97.42 |
| ^3B2 | 2 | 0.4641279 | 12.62956 | 101864.303 | 95.36 |
| ^3B2 | 3 | 0.5221094 | 14.20732 | 114589.763 | 80.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5889002 | 16.02479 | 129248.659 | 93.89 |
| ^1A2 | 2 | 0.5904736 | 16.06760 | 129593.966 | 95.19 |
| ^1A2 | 3 | 0.6122066 | 16.65899 | 134363.819 | 6.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5592347 | 15.21755 | 122737.823 | 11.98 |
| ^3A2 | 2 | 0.5707082 | 15.52976 | 125255.968 | 98.79 |
| ^3A2 | 3 | 0.5928901 | 16.13336 | 130124.343 | 98.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9329498315
2 ^1A1 -459.7188496892
3 ^1A1 -459.6850826282
1 ^3A1 -460.1091096077
2 ^3A1 -459.7231021558
3 ^3A1 -459.7180649746
1 ^1B1 -460.1179541171
2 ^1B1 -459.7800796624
3 ^1B1 -459.7219128858
1 ^3B1 -460.1318776684
2 ^3B1 -459.7961223667
3 ^3B1 -459.7381409042
1 ^1B2 -460.1179541171
2 ^1B2 -459.7800796624
3 ^1B2 -459.7219128858
1 ^3B2 -460.1318776684
2 ^3B2 -459.7961223667
3 ^3B2 -459.7381409042
1 ^1A2 -459.6713500612
2 ^1A2 -459.6697767236
3 ^1A2 -459.6480436744
1 ^3A2 -459.7010156113
2 ^3A2 -459.6895420988
3 ^3A2 -459.6673601497
Total SCF energy: -460.0251664870
Total RSTAR energy: -460.2602502862
Total CC3 energy: -460.2699808767
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3218535 | 8.75808 | 70638.672 | 92.10 |
| ^1A1 | 2 | 0.4967822 | 13.51813 | 109031.099 | 34.83 |
| ^1A1 | 3 | 0.5629661 | 15.31909 | 123556.777 | 67.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1531974 | 4.16871 | 33622.948 | 99.33 |
| ^3A1 | 2 | 0.5334505 | 14.51593 | 117078.850 | 96.96 |
| ^3A1 | 3 | 0.5405705 | 14.70967 | 118641.519 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1349334 | 3.67173 | 29614.466 | 85.59 |
| ^1B1 | 2 | 0.4721703 | 12.84841 | 103629.398 | 78.39 |
| ^1B1 | 3 | 0.5141814 | 13.99159 | 112849.767 | 23.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1232452 | 3.35367 | 27049.198 | 96.73 |
| ^3B1 | 2 | 0.4461586 | 12.14059 | 97920.491 | 72.27 |
| ^3B1 | 3 | 0.4788906 | 13.03127 | 105104.326 | 84.34 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1349334 | 3.67173 | 29614.466 | 85.59 |
| ^1B2 | 2 | 0.4721703 | 12.84841 | 103629.398 | 78.39 |
| ^1B2 | 3 | 0.5141814 | 13.99159 | 112849.767 | 23.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1232452 | 3.35367 | 27049.198 | 96.73 |
| ^3B2 | 2 | 0.4461586 | 12.14059 | 97920.491 | 72.27 |
| ^3B2 | 3 | 0.4788906 | 13.03127 | 105104.326 | 84.34 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5060309 | 13.76980 | 111060.948 | 0.47 |
| ^1A2 | 2 | 0.5875351 | 15.98764 | 128949.057 | 93.64 |
| ^1A2 | 3 | 0.5884737 | 16.01318 | 129155.050 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4565590 | 12.42360 | 100203.120 | 0.86 |
| ^3A2 | 2 | 0.5691713 | 15.48794 | 124918.662 | 98.46 |
| ^3A2 | 3 | 0.5907784 | 16.07590 | 129660.867 | 98.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9481274017
2 ^1A1 -459.7731986321
3 ^1A1 -459.7070147708
1 ^3A1 -460.1167834518
2 ^3A1 -459.7365303784
3 ^3A1 -459.7294103361
1 ^1B1 -460.1350474389
2 ^1B1 -459.7978105935
3 ^1B1 -459.7557995021
1 ^3B1 -460.1467356590
2 ^3B1 -459.8238222868
3 ^3B1 -459.7910903252
1 ^1B2 -460.1350474389
2 ^1B2 -459.7978105935
3 ^1B2 -459.7557995021
1 ^3B2 -460.1467356590
2 ^3B2 -459.8238222868
3 ^3B2 -459.7910903252
1 ^1A2 -459.7639499578
2 ^1A2 -459.6824457357
3 ^1A2 -459.6815071651
1 ^3A2 -459.8134218640
2 ^3A2 -459.7008095696
3 ^3A2 -459.6792024914
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1441.621 398.357
Date and time (Linux) : Thu Jan 16 08:52:15 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 minutes 2 seconds
Total wall time used in DALTON: 6 minutes 39 seconds
Date and time (Linux) : Thu Jan 16 08:52:15 2020
Host name : nazare094.cluster
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